6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid

C20H26N2O7 — CID 67787974

IUPAC6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2OCCOC2C1C(=O)O
InChIInChI=1S/C20H26N2O7/c1-12(21-14(19(24)25)8-7-13-5-3-2-4-6-13)18(23)22-11-15-17(16(22)20(26)27)29-10-9-28-15/h2-6,12,14-17,21H,7-11H2,1H3,(H,24,25)(H,26,27)/t12-,14?,15?,16?,17?/m0/s1
InChIKeySNQCMRKLYLWQBR-NICGVCSZSA-N
MW406.44 g/mol
LogP0.13
Rot. Bonds8

About 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid

6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 67787974) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid
PubChem CID67787974
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2OCCOC2C1C(=O)O
InChIInChI=1S/C20H26N2O7/c1-12(21-14(19(24)25)8-7-13-5-3-2-4-6-13)18(23)22-11-15-17(16(22)20(26)27)29-10-9-28-15/h2-6,12,14-17,21H,7-11H2,1H3,(H,24,25)(H,26,27)/t12-,14?,15?,16?,17?/m0/s1
InChIKeySNQCMRKLYLWQBR-NICGVCSZSA-N
XLogP0.13
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852369
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine-6-carboxylic acid
CID 67852426
(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridine-2-carboxylic acid
CID 18654873
(3S)-2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 59995727
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 67789098
2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 56844151
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid (CID 67787974) is 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2OCCOC2C1C(=O)O.
What is the InChIKey of 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is SNQCMRKLYLWQBR-NICGVCSZSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-12(21-14(19(24)25)8-7-13-5-3-2-4-6-13)18(23)22-11-15-17(16(22)20(26)27)29-10-9-28-15/h2-6,12,14-17,21H,7-11H2,1H3,(H,24,25)(H,26,27)/t12-,14?,15?,16?,17?/m0/s1.
What are the key properties of 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid?
6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 67787974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).